(1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol

C20H27IO2 — CID 101192156

IUPAC(1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC(C)C2[C@H]1C[C@H](I)C[C@@H]2O
InChIInChI=1S/C20H27IO2/c1-11-7-17-15-6-4-14(23-2)8-12(15)3-5-16(17)18-9-13(21)10-19(22)20(11)18/h4,6,8,11,13,16-20,22H,3,5,7,9-10H2,1-2H3/t11?,13-,16+,17+,18-,19-,20?/m0/s1
InChIKeyIUOQLEAJJUACNK-GVMIQKNDSA-N
MW426.34 g/mol
LogP4.57
Rot. Bonds1

About (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol

(1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol (PubChem CID 101192156) has the molecular formula C20H27IO2 and a molecular weight of 426.34 g/mol. Its IUPAC name is (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol.

Molecular Properties

Compound Name(1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol
PubChem CID101192156
Molecular FormulaC20H27IO2
Molecular Weight426.34 g/mol
Exact Mass426.11
IUPAC Name(1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC(C)C2[C@H]1C[C@H](I)C[C@@H]2O
InChIInChI=1S/C20H27IO2/c1-11-7-17-15-6-4-14(23-2)8-12(15)3-5-16(17)18-9-13(21)10-19(22)20(11)18/h4,6,8,11,13,16-20,22H,3,5,7,9-10H2,1-2H3/t11?,13-,16+,17+,18-,19-,20?/m0/s1
InChIKeyIUOQLEAJJUACNK-GVMIQKNDSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol?
The IUPAC name of (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol (CID 101192156) is (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol.
What is the SMILES notation for (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol?
The canonical SMILES for (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC(C)C2[C@H]1C[C@H](I)C[C@@H]2O.
What is the InChIKey of (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol?
The InChIKey is IUOQLEAJJUACNK-GVMIQKNDSA-N. The full InChI is InChI=1S/C20H27IO2/c1-11-7-17-15-6-4-14(23-2)8-12(15)3-5-16(17)18-9-13(21)10-19(22)20(11)18/h4,6,8,11,13,16-20,22H,3,5,7,9-10H2,1-2H3/t11?,13-,16+,17+,18-,19-,20?/m0/s1.
What are the key properties of (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol?
(1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol has a molecular weight of 426.34 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,4bS,10bS,12R)-3-iodo-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-ol is sourced from PubChem (CID 101192156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).